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44 lines
1.2 KiB
44 lines
1.2 KiB
InputFile /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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OutputFile ./Fe3GeTe2_notebook
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ScfXcfOrientation [ 0 0 1 ]
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%block XCF_Rotation
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1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0
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%endblock XCFRotation
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%block MagneticEntities
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Cluster 4 5 # this is a list of atoms
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AtomShell 3 2 # this is one atom and shell index
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AtomShell 4 2 # this is one atom and shell index
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AtomShell 5 2 # this is one atom and shell index
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AtomOrbital 3 # this is one atom and orbital index
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ExplicitOrbital # this is a slice of orbital index
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%endblock MagneticEntities
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%block Pairs # MagneticEntities index ai and aj, supercell offset
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0 1 0 0 0
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0 2 0 0 0
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1 2 0 0 0
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0 2 -1 -1 0
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1 2 -1 -1 0
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0 2 -1 0 0
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1 2 -1 0 0
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1 2 -2 0 0
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1 2 -3 0 0
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%endblock Pairs
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INTEGRAL.Kset 3
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INTEGRAL.Kdirs xy
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INTEGRAL.Ebot -13
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INTEGRAL.Eset 300
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INTEGRAL.Esetp 1000
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GREEN.ParallelSolver False
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PadawanMode True |